heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate

C27H41FO3S — CID 59499084

IUPACheptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
SMILESC=CCCOc1ccc(SCCCC2CCC(C(=O)OCCCCCCC)CC2)cc1F
InChIInChI=1S/C27H41FO3S/c1-3-5-7-8-9-19-31-27(29)23-14-12-22(13-15-23)11-10-20-32-24-16-17-26(25(28)21-24)30-18-6-4-2/h4,16-17,21-23H,2-3,5-15,18-20H2,1H3
InChIKeyZWGUULBVNDREIZ-UHFFFAOYSA-N
MW464.69 g/mol
LogP7.97
Rot. Bonds16

About heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate

heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate (PubChem CID 59499084) has the molecular formula C27H41FO3S and a molecular weight of 464.69 g/mol. Its IUPAC name is heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
PubChem CID59499084
Molecular FormulaC27H41FO3S
Molecular Weight464.69 g/mol
Exact Mass464.28
IUPAC Nameheptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
SMILESC=CCCOc1ccc(SCCCC2CCC(C(=O)OCCCCCCC)CC2)cc1F
InChIInChI=1S/C27H41FO3S/c1-3-5-7-8-9-19-31-27(29)23-14-12-22(13-15-23)11-10-20-32-24-16-17-26(25(28)21-24)30-18-6-4-2/h4,16-17,21-23H,2-3,5-15,18-20H2,1H3
InChIKeyZWGUULBVNDREIZ-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The IUPAC name of heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate (CID 59499084) is heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The canonical SMILES for heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate is C=CCCOc1ccc(SCCCC2CCC(C(=O)OCCCCCCC)CC2)cc1F.
What is the InChIKey of heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The InChIKey is ZWGUULBVNDREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FO3S/c1-3-5-7-8-9-19-31-27(29)23-14-12-22(13-15-23)11-10-20-32-24-16-17-26(25(28)21-24)30-18-6-4-2/h4,16-17,21-23H,2-3,5-15,18-20H2,1H3.
What are the key properties of heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate has a molecular weight of 464.69 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59499084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).